MMsINC Database Search


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MMsINC code: MMs02233824

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

O=C(CN(CC)CC)c1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C14H17N3O3/c1-3-16(4-2)9-14(18)12-8-15-13-6-5-10(17(19)20)7-11(12)13/h5-8,15H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.424 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -3.32223	SlogP: 2.6006	Reactive groups: 0

Topological Properties
Globularity: 0.0754885	Sterimol/B1: 2.6424	Sterimol/B2: 2.96265	Sterimol/B3: 4.75631
Sterimol/B4: 6.81642	Sterimol/L: 14.1759

Surface and Volume Properties
Accessible surface: 510.885	Positive charged surface: 281.237	Negative charged surface: 223.53	Volume: 259.25
Hydrophobic surface: 317.149	Hydrophilic surface: 193.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02233825
NCID-ZINC01574809